Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Journal of Chemical Information and Modeling

• Publication date

  2012-09-18

• Fields of study

  Medicine, Chemistry, Environmental Science, Computer Science

• Identifiers
  DOI 10.1021/ci300111rPMID 22947043
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• (Q)SAR Modeling and Safety Assessment in Regulatory Review

  2012cited by this paper
• Assessment of Methods To Define the Applicability Domain of Structural Alert Models

  2011cited by this paper
• Genetic toxicology in the 21st century: Reflections and future directions

  2011cited by this paper
• Benchmark Performance of MultiCASE Inc. Software in Ames Mutagenicity Set

  2010cited by this paper
• Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

  2009cited by this paper
• An Expert System Approach to the Assessment of Hepatotoxic Potential

  2009cited by this paper
• Chemical fragments as foundations for understanding target space and activity prediction.

  2008cited by this paper
• A comprehensive model for reproductive and developmental toxicity hazard identification: I. Development of a weight of evidence QSAR database.

  2007cited by this paper
• Principles of QSAR models validation: internal and external

  2007cited by this paper
• A comprehensive model for reproductive and developmental toxicity hazard identification: II. Construction of QSAR models to predict activities of untested chemicals.

  2007cited by this paper
• An introduction to ROC analysis

  2006cited by this paper
• Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

  2006cited by this paper
• An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: I. Identification of carcinogens using surrogate endpoints.

  2006cited by this paper
• An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods.

  2006cited by this paper
• Derivation and validation of toxicophores for mutagenicity prediction.

  2005cited by this paper
• An Approach to Determining Applicability Domains for QSAR Group Contribution Models: An Analysis of SRC KOWWIN

  2005cited by this paper
• Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships

  2005cited by this paper
• Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system.

  2003cited by this paper
• In silico prediction of drug toxicity

  2003cited by this paper
• Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system.

  2003cited by this paper
• Finding discriminating structural features by reassembling common building blocks.

  2003cited by this paper
• Computer systems for the prediction of toxicity: an update.

  2002cited by this paper
• Fragmental Methods in the Design of New Compounds. Applications of The Advanced Algorithm Builder

  2002cited by this paper
• Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach

  2001cited by this paper
• Modeling the mouse lymphoma forward mutational assay: the Gene-Tox program database.

  2000cited by this paper
• The Development and Validation of Expert Systems for Predicting Toxicity

  1997cited by this paper
• MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program

  1992cited by this paper
• Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

  1985cited by this paper
• Reaction of drugs with nitrous acid as a source of carcinogenic nitrosamines.

  1974cited by this paper
• A mathematical theory of communication

  1948cited by this paper
• International Union of Pure and Applied Chemistry, LUMO energy ± The Lowest Unoccupied Molecular Orbital (LUMO)

  year unknowncited by this paper

• Advancing non-target analysis of emerging environmental contaminants with machine learning: Current status and future implications.

  2025cites this paper
• Application of (Q)SAR models for screening of sea-dumped munition and related chemicals detected in environmental samples.

  2025cites this paper
• N-nitrosamines: in silico modelling of DNA reactivity and identification of metabolic precursors.

  2025cites this paper
• An integrated approach to address the biodegradability of cosmetic formulations as part of a corporate sustainability strategy

  2024influential citation
• A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents

  2024cites this paper
• Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study

  2024cites this paper
• An improved 3D quantitative structure-activity relationships (QSAR) of molecules with CNN-based partial least squares model

  2023cites this paper
• In silico environmental risk assessment of fate and effects of pharmaceuticals and their TPs generated and treated by coupling tertiary processes in hospital wastewater

  2023cites this paper
• The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models

  2023cites this paper
• Review of the state of science and evaluation of currently available in silico prediction models for reproductive and developmental toxicity: A case study on pesticides

  2022cites this paper
• Assessment of Endocrine Disruption Potential of Chemicals Using Combined Quantitative Structure-Activity Relationship Modeling of In Vitro and In Vivo Assays

  2022cites this paper
• MultiCASE Platform for In Silico Toxicology.

  2022cites this paper
• In Silico Models for Predicting Acute Systemic Toxicity.

  2022cites this paper
• In Silico Models for Developmental Toxicity.

  2022cites this paper
• Increasing the Value of Data Within a Large Pharmaceutical Company Through In Silico Models.

  2022cites this paper
• In Silico Models for Skin Sensitization and Irritation.

  2022cites this paper
• Optimizing machine-learning models for mutagenicity prediction through better feature selection.

  2022cites this paper
• Characterization of false positive, contaminant-driven mutagenicity in impurities associated with the sotorasib drug substance.

  2022cites this paper
• Solar photo-Fenton treatment of the anti-cancer drug anastrozole in different aqueous matrices at near-neutral pH: Transformation products identification, pathways proposal, and in silico (Q)SAR risk assessment.

  2021cites this paper
• In Silico Methods to Predict Relevant Toxicological Endpoints of Bioactive Substances

  2021cites this paper
• Nonclinical Safety Profile of Sotorasib, a KRASG12C-Specific Covalent Inhibitor for the Treatment of KRAS p.G12C-Mutated Cancer

  2021cites this paper
• 4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles.

  2021cites this paper
• Integrated Testing Strategy for the Safety of Botanical Ingredients: A Case Study with German Chamomile Constituents

  2021influential citation
• Ecotoxicological QSARs

  2020cites this paper
• In silico Prediction of Skin Sensitization: Quo vadis?

  2020cites this paper
• Proposal of a new, fast, cheap, and easy method using DLLME for extraction and preconcentration of diazepam and its transformation products generated by a solar photo-Fenton process.

  2020cites this paper
• In vitro and in silico genetic toxicity screening of flavor compounds and other ingredients in tobacco products with emphasis on ENDS

  2020cites this paper
• Ecotoxicological QSARs of Personal Care Products and Biocides

  2020cites this paper
• A strategy for an initial assessment of the ecotoxicological effects of transformation products of pesticides in aquatic systems following a tiered approach.

  2020cites this paper
• Development of improved QSAR models for predicting the outcome of the in vivo micronucleus genetic toxicity assay.

  2020cites this paper
• Computational approaches to identify structural alerts and their applications in environmental toxicology and drug discovery.

  2020cites this paper
• Degradation of the anticancer drug flutamide by solar photo-Fenton treatment at near-neutral pH: Identification of transformation products and in silico (Q)SAR risk assessment.

  2020cites this paper
• Leveraging complementary computational models for prioritizing chemicals of developmental and reproductive toxicity concern: an example of food contact materials

  2020cites this paper
• Studying the fate of the drug Chlorprothixene and its photo transformation products in the aquatic environment: Identification, assessment and priority setting by application of a combination of experiments and various in silico assessments.

  2019cites this paper
• Transitioning to composite bacterial mutagenicity models in ICH M7 (Q)SAR analyses.

  2019cites this paper
• Experimental and in silico assessment of fate and effects of the UV filter 2-phenylbenzimidazole 5-sulfonic acid and its phototransformation products in aquatic solutions.

  2019cites this paper
• Computing similarity between structural environments of mutagenicity alerts

  2018cites this paper
• Combination of experimental and in silico methods for the assessment of the phototransformation products of the antipsychotic drug/metabolite Mesoridazine.

  2018cites this paper
• Principles and procedures for handling out-of-domain and indeterminate results as part of ICH M7 recommended (Q)SAR analyses

  2018cites this paper
• Computational approaches for skin sensitization prediction

  2018influential citation
• MetStabOn—Online Platform for Metabolic Stability Predictions

  2018cites this paper
• Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships

  2018cites this paper
• Unclassified ENV / JM / MONO ( 2015 ) 46

  2017cites this paper
• In Silico Tools and their Application

  2017cites this paper
• Hazard screening of photo-transformation products from pharmaceuticals: Application to selective β1-blockers atenolol and metoprolol.

  2017cites this paper
• Initial fate assessment of teratogenic drug trimipramine and its photo-transformation products - Role of pH, concentration and temperature.

  2017cites this paper
• Computational Models to Predict Toxicological Endpoints in Drug Discovery and Strategies for Data Integration

  2017cites this paper
• Evaluation of existing (Q)SAR models for skin and eye irritation and corrosion to use for REACH registration.

  2017cites this paper
• Transformation products in the water cycle and the unsolved problem of their proactive assessment: A combined in vitro/in silico approach.

  2017cites this paper
• QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors

  2016cites this paper
• Photodegradation of the UV filter ethylhexyl methoxycinnamate under ultraviolet light: Identification and in silico assessment of photo-transformation products in the context of grey water reuse.

  2016influential citation
• Integrating in silico models to enhance predictivity for developmental toxicity.

  2016cites this paper
• Developing advanced rules and tools to improve in vivo QSAR models

  2016cites this paper
• Environmental fate and effect assessment of thioridazine and its transformation products formed by photodegradation.

  2016cites this paper
• In silico screening of inventories of high public concern . Mutagenicity predictions for HPVC OECD chemicals

  2016cites this paper
• Initial hazard screening for genotoxicity of photo-transformation products of ciprofloxacin by applying a combination of experimental and in-silico testing.

  2016cites this paper
• Validation of Computational Methods.

  2016cites this paper
• Substructural analysis using evolutionary computing techniques

  2016cites this paper
• In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results.

  2016cites this paper
• The Use of In Silico Models Within a Large Pharmaceutical Company.

  2016cites this paper
• In Silico Models for Acute Systemic Toxicity.

  2016cites this paper
• UV-photodegradation of desipramine: Impact of concentration, pH and temperature on formation of products including their biodegradability and toxicity.

  2016cites this paper
• In Silico Methods for Predicting Drug Toxicity

  2016cites this paper
• Qualitative consensus of QSAR ready biodegradability predictions

  2016cites this paper
• Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome

  2015cites this paper
• New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

  2015cites this paper
• Investigating the role of oxidative stress in the generation of plausibly misleading positive results for in vitro genotoxicity generated by polyphenolic antioxidants

  2015cites this paper
• REPORT OF THE WORKSHOP ON A FRAMEWORK FOR THE DEVELOPMENT AND USE OF INTEGRATED APPROACHES TO TESTING AND ASSESSMENT Environment Directorate ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT

  2015cites this paper
• Building a virtual ligand screening pipeline using free software: a survey

  2015cites this paper
• FOR THE INTERNATIONAL COOPERATION ON COSMETICS REGULATION In Silico Approaches for Safety Assessment of Cosmetic Ingredients

  2014cites this paper
• Qualitative environmental risk assessment of photolytic transformation products of iodinated X-ray contrast agent diatrizoic acid.

  2014cites this paper
• Performance of (Q)SAR Models for Predicting Ames Mutagenicity of Aryl Azo and Benzidine Based Compounds

  2014cites this paper
• Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs

  2013cites this paper
• Aquatic photochemistry, abiotic and aerobic biodegradability of thalidomide: identification of stable transformation products by LC-UV-MS(n).

  2013cites this paper
• Computer models versus reality: how well do in silico models currently predict the sensitization potential of a substance.

  2013cites this paper
• Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches

  2013cites this paper